2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide

C12H20N4O2S — CID 106022809

IUPAC2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide
SMILESCN1CCCC1CNc1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C12H20N4O2S/c1-16-7-3-4-9(16)8-15-10-5-2-6-11(12(10)13)19(14,17)18/h2,5-6,9,15H,3-4,7-8,13H2,1H3,(H2,14,17,18)
InChIKeyHZLKVZQKWDWUGE-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.42
Rot. Bonds4

About 2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide

2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide (PubChem CID 106022809) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide
PubChem CID106022809
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide
SMILESCN1CCCC1CNc1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C12H20N4O2S/c1-16-7-3-4-9(16)8-15-10-5-2-6-11(12(10)13)19(14,17)18/h2,5-6,9,15H,3-4,7-8,13H2,1H3,(H2,14,17,18)
InChIKeyHZLKVZQKWDWUGE-UHFFFAOYSA-N
XLogP0.42
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylbenzene-1,2-diamine
CID 82003046
2-amino-3-(cyclopentylmethylamino)benzenesulfonamide
CID 112674678
2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 104716575
ethyl 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115545628
2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024686
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950521
2-amino-3-[2-[cyclopentyl(methyl)amino]ethylamino]benzenesulfonamide
CID 115992729
2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024724
2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
CID 106019666
2-amino-3-(2-cyclopentyloxyethylamino)benzenesulfonamide
CID 115992752
3-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carboxylic acid
CID 106022139
5-amino-N-methyl-2-[(1-methylpiperidin-2-yl)methylamino]benzenesulfonamide
CID 103286939

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide?
The IUPAC name of 2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide (CID 106022809) is 2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide is CN1CCCC1CNc1cccc(S(N)(=O)=O)c1N.
What is the InChIKey of 2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide?
The InChIKey is HZLKVZQKWDWUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-16-7-3-4-9(16)8-15-10-5-2-6-11(12(10)13)19(14,17)18/h2,5-6,9,15H,3-4,7-8,13H2,1H3,(H2,14,17,18).
What are the key properties of 2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide?
2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide has a molecular weight of 284.38 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 106022809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).